N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C25H31IN6O — CID 111205447

About N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205447) has the molecular formula C25H31IN6O and a molecular weight of 558.47 g/mol. Its IUPAC name is N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111205447
• Molecular Formula: C25H31IN6O
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.16
• IUPAC Name: N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1COCc1ccccc1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C25H30N6O.HI/c1-26-24(30-14-16-31(17-15-30)25-27-12-7-13-28-25)29-18-22-10-5-6-11-23(22)20-32-19-21-8-3-2-4-9-21;/h2-13H,14-20H2,1H3,(H,26,29);1H
• InChIKey: VAYQWLPLEQFXLS-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 65.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205447) is N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1COCc1ccccc1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is VAYQWLPLEQFXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O.HI/c1-26-24(30-14-16-31(17-15-30)25-27-12-7-13-28-25)29-18-22-10-5-6-11-23(22)20-32-19-21-8-3-2-4-9-21;/h2-13H,14-20H2,1H3,(H,26,29);1H.

What are the key properties of N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).